ethyl 1-(3,4-dichlorobenzoyl)piperidine-4-carboxylate

C15H17Cl2NO3 — CID 789224

IUPACethyl 1-(3,4-dichlorobenzoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H17Cl2NO3/c1-2-21-15(20)10-5-7-18(8-6-10)14(19)11-3-4-12(16)13(17)9-11/h3-4,9-10H,2,5-8H2,1H3
InChIKeyYGBMWNHTQVMKMU-UHFFFAOYSA-N
MW330.21 g/mol
LogP3.41
Rot. Bonds3

About ethyl 1-(3,4-dichlorobenzoyl)piperidine-4-carboxylate

ethyl 1-(3,4-dichlorobenzoyl)piperidine-4-carboxylate (PubChem CID 789224) has the molecular formula C15H17Cl2NO3 and a molecular weight of 330.21 g/mol. Its IUPAC name is ethyl 1-(3,4-dichlorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,4-dichlorobenzoyl)piperidine-4-carboxylate
PubChem CID789224
Molecular FormulaC15H17Cl2NO3
Molecular Weight330.21 g/mol
Exact Mass329.06
IUPAC Nameethyl 1-(3,4-dichlorobenzoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H17Cl2NO3/c1-2-21-15(20)10-5-7-18(8-6-10)14(19)11-3-4-12(16)13(17)9-11/h3-4,9-10H,2,5-8H2,1H3
InChIKeyYGBMWNHTQVMKMU-UHFFFAOYSA-N
XLogP3.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,4-dichlorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3,4-dichlorobenzoyl)piperidine-4-carboxylate (CID 789224) is ethyl 1-(3,4-dichlorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3,4-dichlorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3,4-dichlorobenzoyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of ethyl 1-(3,4-dichlorobenzoyl)piperidine-4-carboxylate?
The InChIKey is YGBMWNHTQVMKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO3/c1-2-21-15(20)10-5-7-18(8-6-10)14(19)11-3-4-12(16)13(17)9-11/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of ethyl 1-(3,4-dichlorobenzoyl)piperidine-4-carboxylate?
ethyl 1-(3,4-dichlorobenzoyl)piperidine-4-carboxylate has a molecular weight of 330.21 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,4-dichlorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 789224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).